ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate

C17H16N2O3 — CID 11500328

IUPACethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(-c2ccccc2C#N)c1C
InChIInChI=1S/C17H16N2O3/c1-4-22-17(21)16-11(2)9-15(20)19(12(16)3)14-8-6-5-7-13(14)10-18/h5-9H,4H2,1-3H3
InChIKeyAMNWHQJGWHBLFK-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.50
Rot. Bonds3

About ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate

ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate (PubChem CID 11500328) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
PubChem CID11500328
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nameethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(-c2ccccc2C#N)c1C
InChIInChI=1S/C17H16N2O3/c1-4-22-17(21)16-11(2)9-15(20)19(12(16)3)14-8-6-5-7-13(14)10-18/h5-9H,4H2,1-3H3
InChIKeyAMNWHQJGWHBLFK-UHFFFAOYSA-N
XLogP2.50
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-6-cyanobenzoate
CID 91873808
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 102282138
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 64599477
ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate
CID 134500435
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
ethyl 1-benzyl-7-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-8-carboxylate
CID 15356242
ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 104829792
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate (CID 11500328) is ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate is CCOC(=O)c1c(C)cc(=O)n(-c2ccccc2C#N)c1C.
What is the InChIKey of ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The InChIKey is AMNWHQJGWHBLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-4-22-17(21)16-11(2)9-15(20)19(12(16)3)14-8-6-5-7-13(14)10-18/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 11500328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).